Molecule

ID:20638

General Information
Structure
MolImage
Molecular Formula
C₁₆H₁₁BrClNO
Molecular Mass
348.62164
Exact Mass
346.97125366
Charge
0
InChI
InChI=1S/C16H11BrClNO/c17-10-5-7-16(14(19)9-10)20-15-8-6-13(18)11-3-1-2-4-12(11)15/h1-9H,19H2
InChIKey
GRURLDGCDDNEDD-UHFFFAOYSA-N
Canonic Smiles
Brc1ccc(c(c1)N)Oc1ccc(c2c1cccc2)Cl
Isomeric Smiles
c1(c2c(c(cc1)Cl)cccc2)Oc1c(cc(cc1)Br)N
Calculated Properties
JChem
Acid pKa
19.96397
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
5.006599
LogD (pH = 7.4)
5.0068774
Log P
5.006881
Molar Refractivity
85.877
Polarizability
33.84343
Polar Surface Area
35.25
Rotatable Bonds
2
Lipinski's Rule of Five
false
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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